3-[6-(3-methyl-5-phenylpyrazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H20N4O3 — CID 177241091

IUPAC3-[6-(3-methyl-5-phenylpyrazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1cc(-c2ccccc2)n(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)n1
InChIInChI=1S/C23H20N4O3/c1-14-11-20(15-5-3-2-4-6-15)27(25-14)17-7-8-18-16(12-17)13-26(23(18)30)19-9-10-21(28)24-22(19)29/h2-8,11-12,19H,9-10,13H2,1H3,(H,24,28,29)
InChIKeyZGLXWGWBBKUOQO-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.61
Rot. Bonds3

About 3-[6-(3-methyl-5-phenylpyrazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-(3-methyl-5-phenylpyrazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177241091) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 3-[6-(3-methyl-5-phenylpyrazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-(3-methyl-5-phenylpyrazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID177241091
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name3-[6-(3-methyl-5-phenylpyrazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1cc(-c2ccccc2)n(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)n1
InChIInChI=1S/C23H20N4O3/c1-14-11-20(15-5-3-2-4-6-15)27(25-14)17-7-8-18-16(12-17)13-26(23(18)30)19-9-10-21(28)24-22(19)29/h2-8,11-12,19H,9-10,13H2,1H3,(H,24,28,29)
InChIKeyZGLXWGWBBKUOQO-UHFFFAOYSA-N
XLogP2.61
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[6-(3-methyl-5-phenylpyrazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[6-(4-methyl-3-phenylpyrazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075900
3-[6-(1,5-dimethyl-4-phenylpyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075260
2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]isoindole-1,3-dione
CID 170628916
(3S)-3-[6-[1-(difluoromethyl)-5-phenylpyrazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241035
3-[6-(2-methylphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167767771
3-[3-oxo-6-(3-phenyltriazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577675
3-(3-oxo-6-pyrrolidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 166947626
3-[6-[5-(2,5-dimethylpyrazol-3-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577392
methylazanium;3-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 155746155
3-[6-(4-hydroxypiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162742094
3-[3-oxo-6-(5-phenyl-1,2-oxazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075864
3-[6-[1-methyl-5-(2-phenylphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075683

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-methyl-5-phenylpyrazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-(3-methyl-5-phenylpyrazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 177241091) is 3-[6-(3-methyl-5-phenylpyrazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-(3-methyl-5-phenylpyrazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-(3-methyl-5-phenylpyrazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1cc(-c2ccccc2)n(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)n1.
What is the InChIKey of 3-[6-(3-methyl-5-phenylpyrazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ZGLXWGWBBKUOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-14-11-20(15-5-3-2-4-6-15)27(25-14)17-7-8-18-16(12-17)13-26(23(18)30)19-9-10-21(28)24-22(19)29/h2-8,11-12,19H,9-10,13H2,1H3,(H,24,28,29).
What are the key properties of 3-[6-(3-methyl-5-phenylpyrazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-(3-methyl-5-phenylpyrazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 400.44 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3-methyl-5-phenylpyrazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177241091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).